<div class="MsoNormal">Yes, it is meaningful. LDA+U is intended to improve L(S)DA weakness of treating strongly correlated f/d density of states. Magnetic systems will be non-magnetic in higher temperature. In higher temperature those systems again have their d/f states which need (sometimes) improvement including LDA+U. However, in practice as mentioned in the textbook it is necessary to be treated magnetically even non-magnetic systems. This can be done as discussed in the usersguide and frequently in the list using runsp_c_lapw script (instead of run_lapw) to constrain to be zero the magnetic moment:</div> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006863.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-October/005994.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-April/002425.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-December/006304.html<br><br><b><i>Bothina Hamad
<hamad@fhi-berlin.mpg.de></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear Wien users,<br> I want to ask if is it possible to use LDA+U method in <br>a nonspin-polarized calculations? does it have a meaning?<br>Best regards<br>Bothina<br>-- <br>-----------------------------------------------------------------------<br>Bothina Hamad Phone: (+49 30) 8413-4851<br>Fritz-Haber-Institut Fax: (+49 30) 8413-4701<br>Van't-Hoff-Straße 19 WWW: www.fhi-berlin.mpg.de<br>D-14195 Berlin (Germany) E-Mail: hamad@fhi-berlin.mpg.de<br>-----------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S.
Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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